material

AlPd5

ID:

mp-605663

DOI:

10.17188/1277459


Tags: Aluminium pentapalladium

Material Details

Final Magnetic Moment
0.006 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.465 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
10.20 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 1 0> <1 0 1> 0.003 191.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.019 89.5
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.023 66.8
Cu (mp-30) <1 1 0> <0 1 0> 0.025 221.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.026 33.4
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.029 221.5
BN (mp-984) <1 0 1> <0 1 1> 0.031 222.0
Mg (mp-153) <1 0 0> <0 1 1> 0.035 166.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.055 267.3
Si (mp-149) <1 0 0> <0 0 1> 0.060 267.3
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.077 177.2
ZnO (mp-2133) <1 0 1> <0 1 1> 0.093 277.5
Ge (mp-32) <1 0 0> <1 0 0> 0.101 268.5
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.117 95.5
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.122 221.5
BN (mp-984) <1 0 0> <1 1 1> 0.136 210.6
LiF (mp-1138) <1 1 0> <1 0 1> 0.136 95.5
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.144 286.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.191 268.5
NaCl (mp-22862) <1 0 0> <0 1 0> 0.192 354.5
SiC (mp-11714) <1 1 1> <0 1 0> 0.203 221.5
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.204 286.6
SiC (mp-8062) <1 1 1> <0 1 0> 0.205 132.9
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.214 199.8
C (mp-66) <1 0 0> <0 1 0> 0.215 310.1
WS2 (mp-224) <1 1 0> <0 1 0> 0.215 310.1
AlN (mp-661) <0 0 1> <0 1 0> 0.216 177.2
SiC (mp-7631) <1 0 0> <0 0 1> 0.219 334.1
SiC (mp-11714) <1 0 0> <0 1 1> 0.227 277.5
MgO (mp-1265) <1 1 0> <1 0 1> 0.232 286.6
Ge (mp-32) <1 1 0> <1 0 1> 0.236 95.5
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 0.249 310.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.250 300.7
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.254 299.6
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.258 310.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.262 268.5
BN (mp-984) <0 0 1> <0 0 1> 0.270 233.9
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.272 310.1
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.276 99.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.282 300.7
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.285 222.0
AlN (mp-661) <1 1 0> <0 1 0> 0.292 221.5
TePb (mp-19717) <1 1 1> <1 1 0> 0.293 299.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.295 99.9
SiC (mp-11714) <0 0 1> <1 1 0> 0.297 99.9
GaN (mp-804) <0 0 1> <0 1 0> 0.299 310.1
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.300 191.1
GaSe (mp-1943) <0 0 1> <0 1 0> 0.301 310.1
GaTe (mp-542812) <1 0 0> <0 1 0> 0.306 44.3
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.321 299.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
247 95 138 0 0 0
95 250 139 0 0 0
138 139 213 0 0 0
0 0 0 68 0 0
0 0 0 0 64 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
6.3 -0.2 -4 0 0 0
-0.2 6.3 -4 0 0 0
-4 -4 9.9 0 0 0
0 0 0 14.7 0 0
0 0 0 0 15.7 0
0 0 0 0 0 33.2
Shear Modulus GV
55 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Al Pd
Final Energy/Atom
-5.3998 eV
Corrected Energy
-129.5959 eV
-129.5959 eV = -129.5959 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 245328

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)